4-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-2-methylpyridazin-3-one

C17H17ClF3N3O2 — CID 53494181

IUPAC4-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-2-methylpyridazin-3-one
SMILESCn1nccc(N2CCC(Oc3cc(C(F)(F)F)ccc3Cl)CC2)c1=O
InChIInChI=1S/C17H17ClF3N3O2/c1-23-16(25)14(4-7-22-23)24-8-5-12(6-9-24)26-15-10-11(17(19,20)21)2-3-13(15)18/h2-4,7,10,12H,5-6,8-9H2,1H3
InChIKeyQVTWHNBICUCVNZ-UHFFFAOYSA-N
MW387.79 g/mol
LogP3.50
Rot. Bonds3

About 4-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-2-methylpyridazin-3-one

4-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-2-methylpyridazin-3-one (PubChem CID 53494181) has the molecular formula C17H17ClF3N3O2 and a molecular weight of 387.79 g/mol. Its IUPAC name is 4-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name4-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-2-methylpyridazin-3-one
PubChem CID53494181
Molecular FormulaC17H17ClF3N3O2
Molecular Weight387.79 g/mol
Exact Mass387.10
IUPAC Name4-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-2-methylpyridazin-3-one
SMILESCn1nccc(N2CCC(Oc3cc(C(F)(F)F)ccc3Cl)CC2)c1=O
InChIInChI=1S/C17H17ClF3N3O2/c1-23-16(25)14(4-7-22-23)24-8-5-12(6-9-24)26-15-10-11(17(19,20)21)2-3-13(15)18/h2-4,7,10,12H,5-6,8-9H2,1H3
InChIKeyQVTWHNBICUCVNZ-UHFFFAOYSA-N
XLogP3.50
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.79
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-2-methylpyridazin-3-one?
The IUPAC name of 4-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-2-methylpyridazin-3-one (CID 53494181) is 4-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-2-methylpyridazin-3-one.
What is the SMILES notation for 4-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-2-methylpyridazin-3-one?
The canonical SMILES for 4-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-2-methylpyridazin-3-one is Cn1nccc(N2CCC(Oc3cc(C(F)(F)F)ccc3Cl)CC2)c1=O.
What is the InChIKey of 4-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-2-methylpyridazin-3-one?
The InChIKey is QVTWHNBICUCVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF3N3O2/c1-23-16(25)14(4-7-22-23)24-8-5-12(6-9-24)26-15-10-11(17(19,20)21)2-3-13(15)18/h2-4,7,10,12H,5-6,8-9H2,1H3.
What are the key properties of 4-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-2-methylpyridazin-3-one?
4-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-2-methylpyridazin-3-one has a molecular weight of 387.79 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-2-methylpyridazin-3-one is sourced from PubChem (CID 53494181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).